3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide

• ChemBase ID: 573375
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@H]1[C@H](O)CCCC1)C)C
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H23N3O2/c1-9-10(2)16-17-11(9)7-8-14(19)15-12-5-3-4-6-13(12)18/h12-13,18H,3-8H2,1-2H3,(H,15,19)(H,16,17)/t12-,13-/m1/s1
• InChIKey: UEBIZCBVQAYPNI-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51457
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0875068
• LogD (pH = 7.4): 1.0877428
• Log P: 1.0877458
• Molar Refractivity: 74.5157 cm^3
• Polarizability: 28.349916 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.58
• LOG S: -1.63
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4